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All results from a given calculation for NH2NO2 (nitramide)

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes CS 1A'

Conformer 1 (C2V)

Jump to S1C2
Vibrational Frequencies calculated at MP3=FULL/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-260.377898
Energy at 298.15K-260.382976
HF Energy-259.653310
Nuclear repulsion energy127.497695
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3=FULL/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3645 3396 41.00      
2 A' 1682 1567 73.73      
3 A' 1491 1389 219.72      
4 A' 1077 1003 15.72      
5 A' 843 786 191.24      
6 A' 746 695 88.81      
7 A' 674 628 73.26      
8 A" 3782 3523 63.66      
9 A" 1797 1674 471.48      
10 A" 1297 1208 67.63      
11 A" 584 544 0.90      
12 A" 419 390 31.19      

Unscaled Zero Point Vibrational Energy (zpe) 9018.4 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 8401.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/6-31+G**
ABC
0.42293 0.40018 0.20710

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.081 -1.243 0.000
N2 0.003 0.140 0.000
O3 0.003 0.683 1.091
O4 0.003 0.683 -1.091
H5 -0.322 -1.600 -0.853
H6 -0.322 -1.600 0.853

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.38492.21512.21511.00861.0086
N21.38491.21911.21911.96471.9647
O32.21511.21912.18273.01632.3185
O42.21511.21912.18272.31853.0163
H51.00861.96473.01632.31851.7055
H61.00861.96472.31853.01631.7055

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.420 N1 N2 O4 116.420
N2 N1 H5 109.334 N2 N1 H6 109.334
O3 N2 O4 127.071 H5 N1 H6 115.449
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability